[1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate

C68H131O11P — CID 138241459

About [1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate

[1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 138241459) has the molecular formula C68H131O11P and a molecular weight of 1155.76 g/mol. Its IUPAC name is [1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 138241459
• Molecular Formula: C68H131O11P
• Molecular Weight: 1155.76 g/mol
• Exact Mass: 1154.94
• IUPAC Name: [1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H131O11P/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-68(72)79-65(61-75-66(70)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)63-77-80(73,74)76-62-64(60-69)78-67(71)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h25,28,64-65,69H,4-24,26-27,29-63H2,1-3H3,(H,73,74)/b28-25-
• InChIKey: PZWSELZKKUODKL-FVDSYPCUSA-N
• XLogP: 21.16
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 66
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.76
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate (CID 138241459) is [1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is PZWSELZKKUODKL-FVDSYPCUSA-N. The full InChI is InChI=1S/C68H131O11P/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-68(72)79-65(61-75-66(70)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)63-77-80(73,74)76-62-64(60-69)78-67(71)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h25,28,64-65,69H,4-24,26-27,29-63H2,1-3H3,(H,73,74)/b28-25-.

What are the key properties of [1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate?

[1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 1155.76 g/mol, XLogP of 21.16, 66 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 138241459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).